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3(S)-hydroxy-tetracosa-9,12,15,18,21-all-cis-pentaenoyl-CoA

MNXM169215 is deprecated and here replaced by MNXM1104142
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM1104142

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	2

formula

C₄₅H₆₈N₇O₁₈P₃S

charge

-4

mass

1119.35763

reference

biggM:CE4818

InChIKey

DRQAURCKCKDINZ-MRBHEALXSA-J

InChI

InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t33-,34-,38+,39+,40-,44-/m0/s1

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
bigg.metabolite:CE4818 biggM:CE4818	3(S)-hydroxy-tetracosa-9,12,15,18,21-all-cis-pentaenoyl-CoA
hmdb:HMDB0060227	3(S)-Hydroxy-tetracosa-9,12,15,18,21-all-cis-pentaenoyl-CoA (2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-9,12,15,18,21-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid (2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-9,12,15,18,21-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
hmdb:HMDB0060228	Tetracosa-9,12,15,18,21-all-cis-pentaenoyl-CoA (2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(3S,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-9,12,15,18,21-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid (2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(3S,9Z,12Z,15Z,18Z,21Z)-3-hydroxytetracosa-9,12,15,18,21-pentaenoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
hmdb:HMDB60227 hmdb:HMDB60228 biggM:M_CE4818	secondary/obsolete/fantasy identifier